q3::QEPlanewaveKohnShamChargeDensityCheckpoint Class Reference

#include <qe.hpp>

Inheritance diagram for q3::QEPlanewaveKohnShamChargeDensityCheckpoint:

Public Member Functions
	PlanewaveKohnShamChargeDensityCheckpoint (const NormConservingPlanewaveKohnShamSCFState &scf_state)
void	write_to_file (const std::string &filename) const override
	Write binary data to a file or directory.
Public Member Functions inherited from q3::PlanewaveKohnShamChargeDensityCheckpoint
	PlanewaveKohnShamChargeDensityCheckpoint (const NormConservingPlanewaveKohnShamSCFState &scf_state)
Public Member Functions inherited from q3::KohnShamChargeDensityCheckpoint
	~KohnShamChargeDensityCheckpoint () override=default
Public Member Functions inherited from q3::ChargeDensityCheckpoint
	~ChargeDensityCheckpoint () override=default
Public Member Functions inherited from q3::BinarySerializable
virtual	~BinarySerializable ()=default

Additional Inherited Members
Protected Attributes inherited from q3::PlanewaveKohnShamChargeDensityCheckpoint
const NormConservingPlanewaveKohnShamSCFState &	scf_state_

Detailed Description

Definition at line 23 of file qe.hpp.

Member Function Documentation

PlanewaveKohnShamChargeDensityCheckpoint()

q3::PlanewaveKohnShamChargeDensityCheckpoint::PlanewaveKohnShamChargeDensityCheckpoint ( const NormConservingPlanewaveKohnShamSCFState &  scf_state )

inlineexplicit

Definition at line 17 of file init.hpp.

write_to_file()

void q3::QEPlanewaveKohnShamChargeDensityCheckpoint::write_to_file ( const std::string &  path ) const

inlineoverridevirtual

Write binary data to a file or directory.

Buffer must be declared BEFORE the ofstream so it outlives the stream. The stream's destructor flushes to the buffer, so the buffer must still be valid.

Record 3: Miller indices — QE's mill_g(1:3, 1:ngm_g) is column-major with the component first, so components are interleaved per G-vector.

Implements q3::BinarySerializable.

Definition at line 27 of file qe.hpp.

References q3::PlanewaveKohnShamSCFState::charge_density_g, q3::PlanewaveKohnShamSCFState::crystal_structure, q3::log::error(), q3::log::info(), q3::PlanewaveKohnShamSCFState::planewave_basis, q3::Crystal::reciprocal_vectors_bohr(), q3::PlanewaveKohnShamChargeDensityCheckpoint::scf_state_, q3::log::warn(), and q3::QEBinaryRecordFormat::write_record().

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The documentation for this class was generated from the following file:

• src/io/charge_density/kohn_sham/planewave/checkpoint/qe.hpp